TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.521 | Formula: C24H30N4O
H donors: 3 H acceptors: 2 LogP: 5.1 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1nc2c([nH]1)ccc(c2)C1=NCCN1
InChi: 1S/C24H30N4O/c1-23(2,3)15-12-16(20(29)17(13-15)24(4,5)6)22-27-18-8-7-14(11-19(18)28-22)21-25-9-10-26-21/h7-8,11-13,29H,9-10H2,1-6H3,(H,25,26)(H,27,28)
InChiKey: VMVHIMPVDDZYFD-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bacillus subtilis (strain 168)	KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	Get druggable targets OG5_127115	All targets in OG5_127115
Mycobacterium ulcerans	two component system membrane associated sensor kinase	Get druggable targets OG5_127115	All targets in OG5_127115
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	Get druggable targets OG5_127115	All targets in OG5_127115
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	Get druggable targets OG5_127115	All targets in OG5_127115
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	Get druggable targets OG5_127115	All targets in OG5_127115

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0054	0.2019	0.2019
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0054	0.2019	1
Echinococcus multilocularis	cathepsin L	0.003	0.0234	0.0234
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0802	0.3972
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Onchocerca volvulus		0.0054	0.2019	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.003	0.0234	0.0234
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.003	0.0234	0.0234
Brugia malayi	Cathepsin L-like precursor	0.0054	0.2019	0.2019
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Echinococcus granulosus	cathepsin l1	0.0054	0.2019	0.2019
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.2019	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0489	0.0489
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0099	0.5323	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Trypanosoma cruzi	cysteine proteinase, putative	0.003	0.0234	0.0234
Onchocerca volvulus		0.0054	0.2019	1
Echinococcus granulosus	cathepsin L cysteine protease	0.003	0.0234	0.0234
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.2019	0.2019
Onchocerca volvulus	Cathepsin F homolog	0.0054	0.2019	1
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0234	0.116
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0054	0.2019	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Plasmodium vivax	unspecified product	0.003	0.0234	0.116
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.2019	0.2019
Echinococcus multilocularis	cysteine protease	0.0054	0.2019	0.2019
Echinococcus granulosus	cathepsin L	0.003	0.0234	0.0234
Leishmania major	cysteine peptidase A (CPA)	0.0054	0.2019	0.8365
Echinococcus multilocularis	cathepsin b	0.0162	1	1
Toxoplasma gondii	cathepsin B	0.006	0.2414	1
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Plasmodium vivax	vivapain-1	0.003	0.0234	0.116
Brugia malayi	Cathepsin L-like precursor	0.0054	0.2019	0.2019
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.2019	0.2019
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0054	0.2019	0.2019
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Echinococcus granulosus	cysteine protease	0.003	0.0234	0.0234
Brugia malayi	Cathepsin L-like precursor	0.0054	0.2019	0.2019
Brugia malayi	Papain family cysteine protease containing protein	0.003	0.0234	0.0234
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.2019	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0802	0.0802
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0234	0.116
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0054	0.2019	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0054	0.2019	0.2019
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0802	0.0802
Echinococcus granulosus	cathepsin l1	0.0038	0.0802	0.0802
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0114	0.6455	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.2019	0.2019
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Entamoeba histolytica	cysteine proteinase 1, putative	0.003	0.0234	0.116
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0099	0.5323	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0038	0.0802	0.0802
Treponema pallidum	ATP-dependent RNA helicase	0.0027	0	0.5
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.2019	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.2019	0.2019
Brugia malayi	Papain family cysteine protease containing protein	0.0054	0.2019	0.2019
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0099	0.5323	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.003	0.0234	0.0234
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.2019	0.2019
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0802	0.0802
Brugia malayi	Cathepsin L-like precursor	0.0054	0.2019	0.2019
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0099	0.5323	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Onchocerca volvulus		0.0054	0.2019	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.003	0.0234	0.116
Loa Loa (eye worm)	cysteine protease	0.0054	0.2019	0.2019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.003	0.0234	0.0234
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0162	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.006	0.2414	1
Plasmodium vivax	vivapain-2	0.0054	0.2019	1
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.2019	1
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.2019	0.8365
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.2019	0.2019
Onchocerca volvulus		0.0054	0.2019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0234	0.097
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Trypanosoma cruzi	cruzipain precursor, putative	0.0054	0.2019	0.2019
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.2019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.006	0.2414	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.003	0.0234	0.097
Echinococcus multilocularis	cathepsin b	0.0162	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0034	0.0489	0.0489
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0038	0.0802	0.0802
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.003	0.0234	0.0234
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Loa Loa (eye worm)	fibroinase	0.0054	0.2019	0.2019
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Echinococcus granulosus	cathepsin b	0.0162	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0802	0.0802
Brugia malayi	Cathepsin L-like precursor	0.0054	0.2019	0.2019
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.006	0.2414	1
Echinococcus multilocularis	cysteine protease	0.0054	0.2019	0.2019
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0234	0.097
Plasmodium vivax	vivapain-3	0.003	0.0234	0.116
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.006	0.2414	0.2414
Trypanosoma cruzi	cysteine peptidase, putative	0.003	0.0234	0.0234
Echinococcus granulosus	cathepsin b	0.0162	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.2019	0.2019
Plasmodium vivax	vivapain-2	0.0054	0.2019	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0038	0.0802	0.0802
Brugia malayi	Cathepsin L-like precursor	0.0054	0.2019	0.2019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.003	0.0234	0.097
Giardia lamblia	Cathepsin B precursor	0.006	0.2414	1
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Giardia lamblia	Cathepsin B precursor	0.006	0.2414	1
Giardia lamblia	Cathepsin B precursor	0.006	0.2414	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0054	0.2019	0.2019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Loa Loa (eye worm)	hypothetical protein	0.0162	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.2019	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Trypanosoma cruzi	cysteine proteinase, putative	0.003	0.0234	0.0234
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.006	0.2414	0.2414
Entamoeba histolytica	cysteine proteinase 2	0.003	0.0234	0.116
Loa Loa (eye worm)	cathepsin B	0.006	0.2414	0.2414
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Onchocerca volvulus		0.0054	0.2019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.2019	0.8365
Onchocerca volvulus		0.0054	0.2019	1
Loa Loa (eye worm)	ctsf protein	0.0054	0.2019	0.2019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Onchocerca volvulus		0.0038	0.0802	0.3972
Entamoeba histolytica	cysteine protease, putative	0.003	0.0234	0.116
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0234	0.116
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0162	1	1
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0034	0.0489	0.0489
Brugia malayi	cathepsin L-like precursor	0.0038	0.0802	0.0802
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.2019	0.8365
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0802	0.0802
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0802	0.3323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0802	0.3323
Trypanosoma cruzi	cysteine protease, putative	0.003	0.0234	0.0234
Onchocerca volvulus		0.0054	0.2019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0054	0.2019	0.2019
Toxoplasma gondii	cathepsin CPL	0.0054	0.2019	0.8365
Entamoeba histolytica	cysteine protease, putative	0.0054	0.2019	1
Leishmania major	cathepsin L-like protease	0.0054	0.2019	0.8365
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0234	0.116
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.2019	0.8365
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.2019	0.8365

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Inhibition of KinA/Sp0F system two component (TCS) from Bacillus subtilis.	ChEMBL.	11412977
IC50 (binding)	= 10 uM	Inhibition of KinA/Sp0F system two component (TCS) from Bacillus subtilis.	ChEMBL.	11412977
MIC (functional)	= 1 ug ml-1	Inhibition of growth of Staphylococcus aureus ATCC 29213.	ChEMBL.	11412977
MIC (functional)	= 1 ug ml-1	Inhibition of growth of methicillin resistant Staphylococcus aureus MRSA OC 2089.	ChEMBL.	11412977
MIC (functional)	= 1 ug ml-1	Inhibition of growth of Enterococcus faecalis OC 3041.	ChEMBL.	11412977
MIC (functional)	= 1 ug ml-1	Inhibition of growth of Vancomycin resistant Enterococcus faecalis (VRE) OC 3312.	ChEMBL.	11412977

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL38683

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 55105